tert-butyl N-[N'-[6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-5-oxo-4-(pyridine-3-carbonylamino)hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

C26H35F6N5O7 — CID 155140365

About tert-butyl N-[N'-[6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-5-oxo-4-(pyridine-3-carbonylamino)hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

tert-butyl N-[N'-[6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-5-oxo-4-(pyridine-3-carbonylamino)hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (PubChem CID 155140365) has the molecular formula C26H35F6N5O7 and a molecular weight of 643.58 g/mol. Its IUPAC name is tert-butyl N-[N'-[6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-5-oxo-4-(pyridine-3-carbonylamino)hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[N'-[6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-5-oxo-4-(pyridine-3-carbonylamino)hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
• PubChem CID: 155140365
• Molecular Formula: C26H35F6N5O7
• Molecular Weight: 643.58 g/mol
• Exact Mass: 643.24
• IUPAC Name: tert-butyl N-[N'-[6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-5-oxo-4-(pyridine-3-carbonylamino)hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
• SMILES: CC(C)(C)OC(=O)NC(=NCCCC(NC(=O)c1cccnc1)C(=O)COC(C(F)(F)F)C(F)(F)F)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C26H35F6N5O7/c1-23(2,3)43-21(40)36-20(37-22(41)44-24(4,5)6)34-12-8-10-16(35-18(39)15-9-7-11-33-13-15)17(38)14-42-19(25(27,28)29)26(30,31)32/h7,9,11,13,16,19H,8,10,12,14H2,1-6H3,(H,35,39)(H2,34,36,37,40,41)
• InChIKey: POEVWHDKPAXLDC-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 157.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.58
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N'-[6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-5-oxo-4-(pyridine-3-carbonylamino)hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?

The IUPAC name of tert-butyl N-[N'-[6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-5-oxo-4-(pyridine-3-carbonylamino)hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (CID 155140365) is tert-butyl N-[N'-[6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-5-oxo-4-(pyridine-3-carbonylamino)hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

What is the SMILES notation for tert-butyl N-[N'-[6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-5-oxo-4-(pyridine-3-carbonylamino)hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?

The canonical SMILES for tert-butyl N-[N'-[6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-5-oxo-4-(pyridine-3-carbonylamino)hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is CC(C)(C)OC(=O)NC(=NCCCC(NC(=O)c1cccnc1)C(=O)COC(C(F)(F)F)C(F)(F)F)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[N'-[6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-5-oxo-4-(pyridine-3-carbonylamino)hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?

The InChIKey is POEVWHDKPAXLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F6N5O7/c1-23(2,3)43-21(40)36-20(37-22(41)44-24(4,5)6)34-12-8-10-16(35-18(39)15-9-7-11-33-13-15)17(38)14-42-19(25(27,28)29)26(30,31)32/h7,9,11,13,16,19H,8,10,12,14H2,1-6H3,(H,35,39)(H2,34,36,37,40,41).

What are the key properties of tert-butyl N-[N'-[6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-5-oxo-4-(pyridine-3-carbonylamino)hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?

tert-butyl N-[N'-[6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-5-oxo-4-(pyridine-3-carbonylamino)hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate has a molecular weight of 643.58 g/mol, XLogP of 4.44, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[N'-[6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-5-oxo-4-(pyridine-3-carbonylamino)hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is sourced from PubChem (CID 155140365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).